4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]benzamide

• ChemBase ID: 345187
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCc2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C20H22N4O/c1-15-13-16(2)24(23-15)14-17-6-8-18(9-7-17)20(25)22-12-10-19-5-3-4-11-21-19/h3-9,11,13H,10,12,14H2,1-2H3,(H,22,25)
• InChIKey: QCXNZZGNGMBCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridin-2-yl)ethyl]benzamide
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-pyridin-2-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.056125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3093472
• LogD (pH = 7.4): 2.3554924
• Log P: 2.3561122
• Molar Refractivity: 109.9232 cm^3
• Polarizability: 37.221878 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.88
• LOG S: -1.95
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6